(11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C18H17ClN2O3S — CID 51709796

IUPAC(11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2Cl)C[C@@H]2c3ccccc3CCN12
InChIInChI=1S/C18H17ClN2O3S/c19-15-7-3-4-8-17(15)25(23,24)20-11-16-14-6-2-1-5-13(14)9-10-21(16)18(22)12-20/h1-8,16H,9-12H2/t16-/m1/s1
InChIKeyQVZRTKBATHJOFD-MRXNPFEDSA-N
MW376.87 g/mol
LogP2.47
Rot. Bonds2

About (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

(11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 51709796) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name(11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID51709796
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name(11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2Cl)C[C@@H]2c3ccccc3CCN12
InChIInChI=1S/C18H17ClN2O3S/c19-15-7-3-4-8-17(15)25(23,24)20-11-16-14-6-2-1-5-13(14)9-10-21(16)18(22)12-20/h1-8,16H,9-12H2/t16-/m1/s1
InChIKeyQVZRTKBATHJOFD-MRXNPFEDSA-N
XLogP2.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Related Compounds

(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709795
2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 52985586
(11bS)-2-(4-tert-butylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51618393
(11bR)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711405
(11bR)-2-(4-propan-2-ylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709763
(11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711412
1-(2-chlorophenyl)sulfonyl-4-(2,3-dihydro-1H-inden-1-yl)piperazine
CID 110399891
(11bS)-2-(3,4-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709754
2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110294795
(11bR)-2-(4-methoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709753
(11bR)-2-(1,3-benzodioxol-5-ylsulfonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709771
(11bS)-2-(4-ethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709792

Frequently Asked Questions

What is the IUPAC name of (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 51709796) is (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C1CN(S(=O)(=O)c2ccccc2Cl)C[C@@H]2c3ccccc3CCN12.
What is the InChIKey of (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is QVZRTKBATHJOFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-15-7-3-4-8-17(15)25(23,24)20-11-16-14-6-2-1-5-13(14)9-10-21(16)18(22)12-20/h1-8,16H,9-12H2/t16-/m1/s1.
What are the key properties of (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
(11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 376.87 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 51709796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).